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【答案】应助回帖
感谢参与,应助指数 +1
CIF file
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#(C) 2017 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights reserved.
data_24174-ICSD
_database_code_ICSD 24174
_audit_creation_date 1980-01-01
_audit_update_record 2003-04-01
_chemical_name_systematic 'Copper iron sulfide (5/1/4)'
_chemical_formula_structural 'Cu5 Fe S4'
_chemical_formula_sum 'Cu5 Fe1 S4'
_chemical_name_mineral Bornite
_exptl_crystal_density_diffrn 5.09
_publ_section_title 'On the symmetry and crystal structure of bornite'
loop_
_citation_id
_citation_journal_full
_citation_year
_citation_journal_volume
_citation_page_first
_citation_page_last
_citation_journal_id_ASTM
primary 'American Mineralogist' 1949 34 824 829 AMMIAY
loop_
_publ_author_name
'Tunell, G.'
'Adams, C.E.'
_cell_length_a 5.47
_cell_length_b 5.47
_cell_length_c 5.47
_cell_angle_alpha 90.
_cell_angle_beta 90.
_cell_angle_gamma 90.
_cell_volume 163.67
_cell_formula_units_Z 1
_symmetry_space_group_name_H-M 'F 2 3'
_symmetry_Int_Tables_number 196
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 '-z, -x, y'
2 '-y, -z, x'
3 '-x, -y, z'
4 '-z, x, -y'
5 '-y, z, -x'
6 '-x, y, -z'
7 'z, -x, -y'
8 'y, -z, -x'
9 'x, -y, -z'
10 'z, x, y'
11 'y, z, x'
12 'x, y, z'
13 '-z, -x+1/2, y+1/2'
14 '-y, -z+1/2, x+1/2'
15 '-x, -y+1/2, z+1/2'
16 '-z, x+1/2, -y+1/2'
17 '-y, z+1/2, -x+1/2'
18 '-x, y+1/2, -z+1/2'
19 'z, -x+1/2, -y+1/2'
20 'y, -z+1/2, -x+1/2'
21 'x, -y+1/2, -z+1/2'
22 'z, x+1/2, y+1/2'
23 'y, z+1/2, x+1/2'
24 'x, y+1/2, z+1/2'
25 '-z+1/2, -x, y+1/2'
26 '-y+1/2, -z, x+1/2'
27 '-x+1/2, -y, z+1/2'
28 '-z+1/2, x, -y+1/2'
29 '-y+1/2, z, -x+1/2'
30 '-x+1/2, y, -z+1/2'
31 'z+1/2, -x, -y+1/2'
32 'y+1/2, -z, -x+1/2'
33 'x+1/2, -y, -z+1/2'
34 'z+1/2, x, y+1/2'
35 'y+1/2, z, x+1/2'
36 'x+1/2, y, z+1/2'
37 '-z+1/2, -x+1/2, y'
38 '-y+1/2, -z+1/2, x'
39 '-x+1/2, -y+1/2, z'
40 '-z+1/2, x+1/2, -y'
41 '-y+1/2, z+1/2, -x'
42 '-x+1/2, y+1/2, -z'
43 'z+1/2, -x+1/2, -y'
44 'y+1/2, -z+1/2, -x'
45 'x+1/2, -y+1/2, -z'
46 'z+1/2, x+1/2, y'
47 'y+1/2, z+1/2, x'
48 'x+1/2, y+1/2, z'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Cu0+ 0
Fe0+ 0
S0+ 0
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
_atom_site_occupancy
_atom_site_attached_hydrogens
Cu1 Cu0+ 4 c 0.25 0.25 0.25 . 0.833 0
Cu2 Cu0+ 4 d 0.75 0.75 0.75 . 0.417 0
Fe1 Fe0+ 4 c 0.25 0.25 0.25 . 0.167 0
Fe2 Fe0+ 4 d 0.75 0.75 0.75 . 0.083 0
S1 S0+ 4 a 0 0 0 . 1. 0
#End of TTdata_24174-ICSD
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